Structure Database (LMSD)

Systematic Name
5,7,3',4'-Tetrahydroxy-3,6,5'-trimethoxyflavone
Synonyms
LM ID
LMPK12110612
Formula
C18H16O9
Exact Mass
Calculate m/z
376.079435
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
SPLCCLBYRBKYMR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O9/c1-24-11-5-7(4-8(19)13(11)21)16-18(26-3)15(23)12-10(27-16)6-9(20)17(25-2)14(12)22/h4-6,19-22H,1-3H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=C(O)C=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

CHEBI ID
180415
METABOLOMICS ID
FL5FEGNS0004
PubChem CID
44258041

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 308.17
Topological Polar Surface Area 138.82
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 3.21
Molar Refractivity 94.34

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Updated at
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